Alfonso Pedone
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View article: Revisiting Machine Learning Potentials for Silicate Glasses: The Missing Role of Dispersion Interactions
Revisiting Machine Learning Potentials for Silicate Glasses: The Missing Role of Dispersion Interactions Open
Machine learning interatomic potentials (MLIPs) offer a promising alternative to traditional force fields and ab initio methods for simulating complex materials such as oxide glasses. In this work, we present the first evaluation of the pr…
View article: Structure, bonding and ionic mobility in Na-V-P-O glasses for energy storage applications through experiments, first-principles and machine learning-accelerated molecular dynamics
Structure, bonding and ionic mobility in Na-V-P-O glasses for energy storage applications through experiments, first-principles and machine learning-accelerated molecular dynamics Open
Na-V-P-O glasses are promising cathode materials for sodium ion batteries, and yet a thorough understanding of their atomic scale behavior has so far been elusive. In this work we integrate structural and electrochemical experiments with f…
View article: Structure, bonding and ionic mobility in Na–V–P–O glasses for energy storage applications
Structure, bonding and ionic mobility in Na–V–P–O glasses for energy storage applications Open
A combined experimental and computational study by FPMD and MLIP-driven MD reveals structure, bonding, and Na-ion mobility in Na–V–P–O glasses, with heterogeneous Na transport and complex V coordination relevant to sodium-ion battery catho…
View article: Pressure-induced structural variations and mechanical behavior of silicate glasses: Role of aluminum and sodium
Pressure-induced structural variations and mechanical behavior of silicate glasses: Role of aluminum and sodium Open
This study investigates the effects of pressure-induced densification on the structural and mechanical properties of albite-like (12.5 % Na2O·12.5 % Al2O3·75 % SiO2) and sodium silicate (12.5 % Na2O·87.5 % SiO2) glasses using Molecular Dyn…
View article: Accelerating NMR Shielding Calculations Through Machine Learning Methods: Application to Magnesium Sodium Silicate Glasses
Accelerating NMR Shielding Calculations Through Machine Learning Methods: Application to Magnesium Sodium Silicate Glasses Open
In this work, we have applied the Kernel Ridge Regression (KRR) method using a Least Square Support Vector Regression (LSSVR) approach for the prediction of the NMR isotropic magnetic shielding (σ iso ) of active nuclei ( 17 O, 23 Na, 25 M…
View article: Iron-Induced Structural Rearrangements and Their Impact on Sulfur Solubility in Borosilicate-Based Nuclear Waste Glasses
Iron-Induced Structural Rearrangements and Their Impact on Sulfur Solubility in Borosilicate-Based Nuclear Waste Glasses Open
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View article: Blueshift of the CN stretching vibration of acetonitrile in solution: computational and experimental study
Blueshift of the CN stretching vibration of acetonitrile in solution: computational and experimental study Open
Acetonitrile, a polar molecule that cannot form hydrogen bonds on its own, interacts with solvent molecules mainly through the lone pair of its nitrogen atom and the π electrons of its CN triple bond [Correction added on 17 July 2024, aft…
View article: Quantum-Chemistry Study of the Hydrolysis Reaction Profile in Borate Networks: A Benchmark
Quantum-Chemistry Study of the Hydrolysis Reaction Profile in Borate Networks: A Benchmark Open
This investigation involved an ab initio and Density Functional Theory (DFT) analysis of the hydrolysis mechanism and energetics in a borate network. The focus was on understanding how water molecules interact with and disrupt the borate n…
View article: Accurate and Transferable Machine Learning Potential for Molecular Dynamics Simulation of Sodium Silicate Glasses
Accurate and Transferable Machine Learning Potential for Molecular Dynamics Simulation of Sodium Silicate Glasses Open
An accurate and transferable machine learning (ML) potential for the simulation of binary sodium silicate glasses over a wide range of compositions (from 0 to 50% Na2O) was developed. The potential energy surface is approximated by the sum…
View article: Effects of magnesium on the structure of aluminoborosilicate glasses: NMR assessment of interatomic potentials models for molecular dynamics
Effects of magnesium on the structure of aluminoborosilicate glasses: NMR assessment of interatomic potentials models for molecular dynamics Open
Classical molecular dynamics simulations have been used to investigate the structural role of Mg and its effect when it is incorporated in sodium aluminoborosilicate glasses. The simulations have been performed using three interatomic pote…
View article: Erratum for a new self‐consistent empirical potential model for multicomponent borate and borosilicate glasses
Erratum for a new self‐consistent empirical potential model for multicomponent borate and borosilicate glasses Open
The manuscript contains a mistake in Equation (6) and an erroneous value of the Bij term of B-O interaction in Table 2. An additional sentence is needed in paragraph 2.2. These errata acknowledge and correct the mistakes and add the needed…
View article: New Atomistic Insights on the Chemical Mechanical Polishing of Silica Glass with Ceria Nanoparticles
New Atomistic Insights on the Chemical Mechanical Polishing of Silica Glass with Ceria Nanoparticles Open
Reactive molecular dynamics simulations have been used to simulate the chemical mechanical polishing (CMP) process of silica glass surfaces with the ceria (111) and (100) surfaces, which are predominantly found in ceria nanoparticles. Sinc…
View article: Evidence of Multiple Crystallization Pathways in Lithium Disilicate: A Metadynamics Investigation
Evidence of Multiple Crystallization Pathways in Lithium Disilicate: A Metadynamics Investigation Open
Metadynamics simulations driven by using two X-ray diffraction peaks identified three alternative crystallization pathways of the lithium disilicate crystal from the melt. The most favorable one passes through the formation of disordered l…
View article: Can DFT Calculations Provide Useful Information for SERS Applications?
Can DFT Calculations Provide Useful Information for SERS Applications? Open
Density functional theory (DFT) calculations allow us to reproduce the SERS (surface-enhanced Raman scattering) spectra of molecules adsorbed on nanostructured metal surfaces and extract the most information this spectroscopy is potentiall…
View article: DFT and TD-DFT Study of the Chemical Effect in the SERS Spectra of Piperidine Adsorbed on Silver Colloidal Nanoparticles
DFT and TD-DFT Study of the Chemical Effect in the SERS Spectra of Piperidine Adsorbed on Silver Colloidal Nanoparticles Open
The surface-enhanced Raman scattering (SERS) spectra of piperidine adsorbed on silver/chloride colloids were studied by a combined density functional theory (DFT)/time dependent DFT (TD-DFT) approach. The mechanism of chemical enhancement …
View article: A new self‐consistent empirical potential model for multicomponent borate and borosilicate glasses
A new self‐consistent empirical potential model for multicomponent borate and borosilicate glasses Open
A new self‐consistent empirical potential model based on the BMP potential [Bertani et al., Phys. Rev. Mat. 5 (2021) 045602] has been developed for the simulation of multicomponent borate and borosilicate glasses. We exploited the Bayesian…
View article: Biasing crystallization in fused silica: An assessment of optimal metadynamics parameters
Biasing crystallization in fused silica: An assessment of optimal metadynamics parameters Open
Metadynamics (MetaD) is a useful technique to study rare events such as crystallization. It has been only recently applied to study nucleation and crystallization in glass-forming liquids such as silicates, but the optimal set of parameter…
View article: Structure Analysis and Properties Calculations
Structure Analysis and Properties Calculations Open
This chapter describes the salient features of glass structures and presents the statistical distributions of parameters used to analyze their structure, the computational procedures, and statistical formulas used to compute the X-ray and …